N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 551475
• Molecular Formular: C10H14N6O2
• Molecular Mass: 250.25716
• Monoisotopic Mass: 250.11782372
• SMILES: n1c(c(cnc1N)C)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNc1nc(N)ncc1C
• InChI: InChI=1S/C10H14N6O2/c1-6-3-13-10(11)15-9(6)12-4-7-14-8(5-17-2)18-16-7/h3H,4-5H2,1-2H3,(H3,11,12,13,15)
• InChIKey: IWRIWLMADBHIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.143335
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6858242
• LogD (pH = 7.4): 0.34180963
• Log P: 0.52380645
• Molar Refractivity: 68.5507 cm^3
• Polarizability: 23.622658 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.21
• LOG S: -1.46
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 5